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NCID-ZINC01750669

 MMsINC code: MMs02362012
Type: Tautomer
Formula: C18H17ClN4S
SMILES:   Clc1ccc(cc1)-c1c(nc(nc1S)N)CCc1ccc(N)cc1
InChI:   InChI=1/C18H17ClN4S/c19-13-6-4-12(5-7-13)16-15(22-18(21)23-17(16)24)10-3-11-1-8-14(20)9-2-11/h1-2,4-9H,3,10,20H2,(H3,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.881 g/mol  logS: -6.83847  SlogP: 4.03524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808829  Sterimol/B1: 3.01025  Sterimol/B2: 4.15453  Sterimol/B3: 4.17135
  Sterimol/B4: 9.40385  Sterimol/L: 15.2896 
 
 Surface and Volume Properties
  Accessible surface: 591.28  Positive charged surface: 323.553  Negative charged surface: 267.177  Volume: 328.25
  Hydrophobic surface: 370.75  Hydrophilic surface: 220.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02362011
NCID-ZINC01750669