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ASINEX-ZINC02421567

 MMsINC code: MMs00271049
Type: Neutral
Formula: C21H21N6S+
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=[NH2+])Nc2nc(cc(n2)C)C)cc1)C
InChI:   InChI=1/C21H20N6S/c1-12-4-9-17-18(10-12)28-19(26-17)15-5-7-16(8-6-15)25-20(22)27-21-23-13(2)11-14(3)24-21/h4-11H,1-3H3,(H3,22,23,24,25,27)/p+1

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Potential Energy
Epot(MMFF94)=-35.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.507 g/mol  logS: -7.40449  SlogP: 3.31766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109565  Sterimol/B1: 2.91846  Sterimol/B2: 2.99363  Sterimol/B3: 3.91697
  Sterimol/B4: 6.32526  Sterimol/L: 22.4325 
 
 Surface and Volume Properties
  Accessible surface: 681.688  Positive charged surface: 424.725  Negative charged surface: 256.963  Volume: 374.375
  Hydrophobic surface: 539.073  Hydrophilic surface: 142.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs00271050
ASINEX-ZINC02421567