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CHEMDIV-ZINC06767741

 MMsINC code: MMs01017339
Type: Neutral
Formula: C19H22ClN5OS
SMILES:   Clc1ccc(cc1)COc1ccc(cc1)CNCCCSc1nnnn1C
InChI:   InChI=1/C19H22ClN5OS/c1-25-19(22-23-24-25)27-12-2-11-21-13-15-5-9-18(10-6-15)26-14-16-3-7-17(20)8-4-16/h3-10,21H,2,11-14H2,1H3

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Potential Energy
Epot(MMFF94)=64.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.938 g/mol  logS: -5.14179  SlogP: 4.6065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019929  Sterimol/B1: 2.36153  Sterimol/B2: 3.53365  Sterimol/B3: 3.88663
  Sterimol/B4: 6.53739  Sterimol/L: 25.0938 
 
 Surface and Volume Properties
  Accessible surface: 725.241  Positive charged surface: 408.759  Negative charged surface: 281.583  Volume: 374.75
  Hydrophobic surface: 608.817  Hydrophilic surface: 116.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01017340
CHEMDIV-ZINC06767741