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ENAMINE-ZINC03292738

 MMsINC code: MMs01354126
Type: Tautomer
Formula: C21H20N4O3S2
SMILES:   s1c2c(N=C(NC2=O)CN2CCN(S(=O)(=O)c3cc4c(cc3)cccc4)CC2)cc1
InChI:   InChI=1/C21H20N4O3S2/c26-21-20-18(7-12-29-20)22-19(23-21)14-24-8-10-25(11-9-24)30(27,28)17-6-5-15-3-1-2-4-16(15)13-17/h1-7,12-13H,8-11,14H2,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.548 g/mol  logS: -5.63063  SlogP: 2.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545488  Sterimol/B1: 2.69724  Sterimol/B2: 4.6579  Sterimol/B3: 5.22485
  Sterimol/B4: 7.19473  Sterimol/L: 18.5325 
 
 Surface and Volume Properties
  Accessible surface: 669.313  Positive charged surface: 358.412  Negative charged surface: 299.83  Volume: 382.125
  Hydrophobic surface: 530.998  Hydrophilic surface: 138.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01354125
ENAMINE-ZINC03292738