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CHEMDIV-ZINC02959099

 MMsINC code: MMs00898434
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)Nc1ccc(cc1)CC)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O3S2/c1-2-13-3-7-15(8-4-13)21-19(24)14-5-9-16(10-6-14)22-20-23-17-11-28(25,26)12-18(17)27-20/h3-10,17-18H,2,11-12H2,1H3,(H,21,24)(H,22,23)/t17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=97.6673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.538 g/mol  logS: -6.09756  SlogP: 3.18157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357968  Sterimol/B1: 2.7269  Sterimol/B2: 3.82322  Sterimol/B3: 3.96527
  Sterimol/B4: 6.41179  Sterimol/L: 21.8777 
 
 Surface and Volume Properties
  Accessible surface: 675.473  Positive charged surface: 382.759  Negative charged surface: 292.714  Volume: 368.5
  Hydrophobic surface: 472.076  Hydrophilic surface: 203.397
 
 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.