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CHEMDIV-ZINC06798729

 MMsINC code: MMs01027083
Type: Neutral
Formula: C19H25N5O2S
SMILES:   s1c(nnc1N(CC(=O)NC(CCc1ccccc1)C)C)N1CCCC1=O
InChI:   InChI=1/C19H25N5O2S/c1-14(10-11-15-7-4-3-5-8-15)20-16(25)13-23(2)18-21-22-19(27-18)24-12-6-9-17(24)26/h3-5,7-8,14H,6,9-13H2,1-2H3,(H,20,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.508 g/mol  logS: -4.71179  SlogP: 2.23857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358393  Sterimol/B1: 2.16001  Sterimol/B2: 3.05445  Sterimol/B3: 4.51419
  Sterimol/B4: 7.90339  Sterimol/L: 21.9314 
 
 Surface and Volume Properties
  Accessible surface: 699.303  Positive charged surface: 466.556  Negative charged surface: 232.747  Volume: 372.625
  Hydrophobic surface: 558.093  Hydrophilic surface: 141.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.