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CHEMDIV-ZINC04359361

 MMsINC code: MMs00934551
Type: Neutral
Formula: C20H20N4O2S2
SMILES:   s1c2c(nc1N(C(=O)c1cc3scnc3cc1)CCN(C)C)cc(OC)cc2
InChI:   InChI=1/C20H20N4O2S2/c1-23(2)8-9-24(19(25)13-4-6-15-18(10-13)27-12-21-15)20-22-16-11-14(26-3)5-7-17(16)28-20/h4-7,10-12H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.538 g/mol  logS: -5.16911  SlogP: 4.123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03472  Sterimol/B1: 2.2069  Sterimol/B2: 2.33289  Sterimol/B3: 4.60014
  Sterimol/B4: 9.27479  Sterimol/L: 19.7618 
 
 Surface and Volume Properties
  Accessible surface: 648.437  Positive charged surface: 443.364  Negative charged surface: 205.073  Volume: 371.125
  Hydrophobic surface: 529.718  Hydrophilic surface: 118.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00934552
CHEMDIV-ZINC04359361