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PUBCHEM-ZINC00971276

 MMsINC code: MMs02746626
Type: Neutral
Formula: C20H22N4S
SMILES:   s1c2CCCCc2c2c1nc(nc2N1CCCCC1)-c1cccnc1
InChI:   InChI=1/C20H22N4S/c1-4-11-24(12-5-1)19-17-15-8-2-3-9-16(15)25-20(17)23-18(22-19)14-7-6-10-21-13-14/h6-7,10,13H,1-5,8-9,11-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.49 g/mol  logS: -6.06182  SlogP: 4.62234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718403  Sterimol/B1: 3.58622  Sterimol/B2: 3.66123  Sterimol/B3: 4.05726
  Sterimol/B4: 8.30781  Sterimol/L: 16.0221 
 
 Surface and Volume Properties
  Accessible surface: 586.093  Positive charged surface: 421.426  Negative charged surface: 155.881  Volume: 341
  Hydrophobic surface: 530.669  Hydrophilic surface: 55.424
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.