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IBS-ZINC01250892

 MMsINC code: MMs01764202
Type: Neutral
Formula: C19H23ClN4OS
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)CC(=O)N\N=C\c1sc(cc1)C
InChI:   InChI=1/C19H23ClN4OS/c1-15-2-7-18(26-15)12-21-22-19(25)14-24-10-8-23(9-11-24)13-16-3-5-17(20)6-4-16/h2-7,12H,8-11,13-14H2,1H3,(H,22,25)/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.939 g/mol  logS: -4.33712  SlogP: 3.24422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380747  Sterimol/B1: 2.71926  Sterimol/B2: 3.68433  Sterimol/B3: 4.91556
  Sterimol/B4: 7.85701  Sterimol/L: 19.9658 
 
 Surface and Volume Properties
  Accessible surface: 691.33  Positive charged surface: 421.219  Negative charged surface: 270.111  Volume: 366.375
  Hydrophobic surface: 603.147  Hydrophilic surface: 88.183
 
 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


MMs01764203
IBS-ZINC01250892