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ENAMINE-ZINC02650337

 MMsINC code: MMs01274982
Type: Neutral
Formula: C17H26N4O3S
SMILES:   S=C(NCC)NNC(=O)C(NC(=O)c1ccccc1OCC)C(C)C
InChI:   InChI=1/C17H26N4O3S/c1-5-18-17(25)21-20-16(23)14(11(3)4)19-15(22)12-9-7-8-10-13(12)24-6-2/h7-11,14H,5-6H2,1-4H3,(H,19,22)(H,20,23)(H2,18,21,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.486 g/mol  logS: -4.29991  SlogP: 1.3549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969906  Sterimol/B1: 2.43773  Sterimol/B2: 3.42009  Sterimol/B3: 6.22915
  Sterimol/B4: 7.55861  Sterimol/L: 17.0431 
 
 Surface and Volume Properties
  Accessible surface: 666.179  Positive charged surface: 418.837  Negative charged surface: 247.343  Volume: 354.25
  Hydrophobic surface: 434.612  Hydrophilic surface: 231.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.