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CHEMDIV-ZINC06750512

 MMsINC code: MMs01013306
Type: Neutral
Formula: C15H17N5O2S
SMILES:   s1cccc1CNC(=O)CCCN1N=C(n2c(ncc2)C1=O)C
InChI:   InChI=1/C15H17N5O2S/c1-11-18-20(15(22)14-16-6-8-19(11)14)7-2-5-13(21)17-10-12-4-3-9-23-12/h3-4,6,8-9H,2,5,7,10H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.4 g/mol  logS: -2.3361  SlogP: 1.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346917  Sterimol/B1: 2.31032  Sterimol/B2: 3.13125  Sterimol/B3: 3.65946
  Sterimol/B4: 6.46379  Sterimol/L: 19.3961 
 
 Surface and Volume Properties
  Accessible surface: 600.429  Positive charged surface: 370.313  Negative charged surface: 230.116  Volume: 303.75
  Hydrophobic surface: 455.991  Hydrophilic surface: 144.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.