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CHEMDIV-ZINC04164129

 MMsINC code: MMs00930154
Type: Neutral
Formula: C20H26N4OS
SMILES:   s1c2c(CCCC2)c(CN2CCN(CC2)c2ncccc2)c1NC(=O)C
InChI:   InChI=1/C20H26N4OS/c1-15(25)22-20-17(16-6-2-3-7-18(16)26-20)14-23-10-12-24(13-11-23)19-8-4-5-9-21-19/h4-5,8-9H,2-3,6-7,10-14H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.521 g/mol  logS: -3.44331  SlogP: 3.56884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108912  Sterimol/B1: 2.0409  Sterimol/B2: 2.86774  Sterimol/B3: 4.97531
  Sterimol/B4: 10.8742  Sterimol/L: 15.8752 
 
 Surface and Volume Properties
  Accessible surface: 627.059  Positive charged surface: 463.92  Negative charged surface: 163.14  Volume: 360.625
  Hydrophobic surface: 560.641  Hydrophilic surface: 66.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00930155
CHEMDIV-ZINC04164129