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CHEMDIV-ZINC06915660

 MMsINC code: MMs01061143
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCc1ccc(cc1)C)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O3S2/c1-13-2-4-14(5-3-13)10-21-19(24)15-6-8-16(9-7-15)22-20-23-17-11-28(25,26)12-18(17)27-20/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=80.8582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -5.52638  SlogP: 2.87172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044302  Sterimol/B1: 2.32551  Sterimol/B2: 3.04852  Sterimol/B3: 4.49446
  Sterimol/B4: 8.98305  Sterimol/L: 19.2214 
 
 Surface and Volume Properties
  Accessible surface: 679.931  Positive charged surface: 383.291  Negative charged surface: 296.64  Volume: 370.5
  Hydrophobic surface: 491.44  Hydrophilic surface: 188.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.