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CHEMDIV-ZINC06720178

 MMsINC code: MMs00999339
Type: Neutral
Formula: C20H22ClN3OS
SMILES:   Clc1ccc(N2C(=O)c3c(N=C2SCCN(CC)CC)cccc3)cc1
InChI:   InChI=1/C20H22ClN3OS/c1-3-23(4-2)13-14-26-20-22-18-8-6-5-7-17(18)19(25)24(20)16-11-9-15(21)10-12-16/h5-12H,3-4,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.935 g/mol  logS: -6.24376  SlogP: 5.0629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917639  Sterimol/B1: 2.87734  Sterimol/B2: 5.00104  Sterimol/B3: 5.58339
  Sterimol/B4: 9.66982  Sterimol/L: 14.3154 
 
 Surface and Volume Properties
  Accessible surface: 667.855  Positive charged surface: 390.742  Negative charged surface: 277.113  Volume: 366.375
  Hydrophobic surface: 565.415  Hydrophilic surface: 102.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00999340
CHEMDIV-ZINC06720178