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CHEMBLOCK-ZINC02331051

 MMsINC code: MMs00531206
Type: Tautomer
Formula: C14H18N4S
SMILES:   S=C(Nc1cc(ccc1C)C)NCCc1[nH]cnc1
InChI:   InChI=1/C14H18N4S/c1-10-3-4-11(2)13(7-10)18-14(19)16-6-5-12-8-15-9-17-12/h3-4,7-9H,5-6H2,1-2H3,(H,15,17)(H2,16,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.392 g/mol  logS: -3.86573  SlogP: 2.55561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367161  Sterimol/B1: 1.969  Sterimol/B2: 3.10648  Sterimol/B3: 3.38491
  Sterimol/B4: 7.67383  Sterimol/L: 16.2062 
 
 Surface and Volume Properties
  Accessible surface: 534.83  Positive charged surface: 371.169  Negative charged surface: 163.661  Volume: 272.125
  Hydrophobic surface: 407.697  Hydrophilic surface: 127.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00531205
CHEMBLOCK-ZINC02331051