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ENAMINE-ZINC03254681

 MMsINC code: MMs01332776
Type: Neutral
Formula: C20H15N5OS2
SMILES:   s1c2c(nc1CSc1n3-c4c(cccc4)C(=O)N(c3nn1)CC=C)cccc2
InChI:   InChI=1/C20H15N5OS2/c1-2-11-24-18(26)13-7-3-5-9-15(13)25-19(24)22-23-20(25)27-12-17-21-14-8-4-6-10-16(14)28-17/h2-10H,1,11-12H2

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Potential Energy
Epot(MMFF94)=83.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.506 g/mol  logS: -6.92569  SlogP: 4.5819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374627  Sterimol/B1: 2.17539  Sterimol/B2: 3.13027  Sterimol/B3: 4.70676
  Sterimol/B4: 9.78315  Sterimol/L: 18.3728 
 
 Surface and Volume Properties
  Accessible surface: 652.168  Positive charged surface: 329.517  Negative charged surface: 322.65  Volume: 357.875
  Hydrophobic surface: 467.828  Hydrophilic surface: 184.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.