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ENAMINE-ZINC03374598

 MMsINC code: MMs01403575
Type: Neutral
Formula: C20H19N5O3S
SMILES:   S=C(Nc1ccccc1OC)NNC(=O)c1cc2N=C3N(CCC3)C(=O)c2cc1
InChI:   InChI=1/C20H19N5O3S/c1-28-16-6-3-2-5-14(16)22-20(29)24-23-18(26)12-8-9-13-15(11-12)21-17-7-4-10-25(17)19(13)27/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,23,26)(H2,22,24,29)

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Potential Energy
Epot(MMFF94)=123.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.47 g/mol  logS: -5.49914  SlogP: 2.6062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234029  Sterimol/B1: 2.06075  Sterimol/B2: 2.12937  Sterimol/B3: 4.64508
  Sterimol/B4: 8.37631  Sterimol/L: 20.6256 
 
 Surface and Volume Properties
  Accessible surface: 679.798  Positive charged surface: 420.622  Negative charged surface: 259.176  Volume: 367.25
  Hydrophobic surface: 476.348  Hydrophilic surface: 203.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.