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ENAMINE-ZINC02654387

 MMsINC code: MMs01277723
Type: Neutral
Formula: C20H20N4O3S2
SMILES:   s1ccnc1NC(=O)c1cc(S(=O)(=O)N2CCN(CC2)c2ccccc2)ccc1
InChI:   InChI=1/C20H20N4O3S2/c25-19(22-20-21-9-14-28-20)16-5-4-8-18(15-16)29(26,27)24-12-10-23(11-13-24)17-6-2-1-3-7-17/h1-9,14-15H,10-13H2,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.537 g/mol  logS: -4.61039  SlogP: 2.9063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126747  Sterimol/B1: 2.45996  Sterimol/B2: 4.06645  Sterimol/B3: 5.11819
  Sterimol/B4: 10.0965  Sterimol/L: 17.2154 
 
 Surface and Volume Properties
  Accessible surface: 660.059  Positive charged surface: 373.1  Negative charged surface: 286.959  Volume: 378.375
  Hydrophobic surface: 520.102  Hydrophilic surface: 139.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.