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PUBCHEM-ZINC05640986

MMsINC code: MMs03332344

Type: Neutral
Formula: C18H28N6O3S
SMILES:   S(CCC(NC(=O)C(NC(=O)c1ccccc1)CCCN=C(N)N)C(=O)N)C
InChI:   InChI=1/C18H28N6O3S/c1-28-11-9-13(15(19)25)23-17(27)14(8-5-10-22-18(20)21)24-16(26)12-6-3-2-4-7-12/h2-4,6-7,13-14H,5,8-11H2,1H3,(H2,19,25)(H,23,27)(H,24,26)(H4,20,21,22)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.527 g/mol  logS: -3.89987  SlogP: -0.4382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186354  Sterimol/B1: 2.09519  Sterimol/B2: 5.73539  Sterimol/B3: 7.06551
  Sterimol/B4: 8.79927  Sterimol/L: 17.2368 
 
 Surface and Volume Properties
  Accessible surface: 738.674  Positive charged surface: 484.858  Negative charged surface: 253.816  Volume: 387.875
  Hydrophobic surface: 410.731  Hydrophilic surface: 327.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs03332345
PUBCHEM-ZINC05640986