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CHEMDIV-ZINC06739088

 MMsINC code: MMs01007472
Type: Neutral
Formula: C20H21N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)Nc1ccc(cc1)CC)CS(=O)(=O)C2
InChI:   InChI=1/C20H21N3O3S2/c1-2-13-6-8-15(9-7-13)21-19(24)14-4-3-5-16(10-14)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-/m0/s1

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Potential Energy
Epot(MMFF94)=99.6631 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: 0.0360934  Sterimol/B1: 2.49224  Sterimol/B2: 4.37344  Sterimol/B3: 4.46992
  Sterimol/B4: 8.53744  Sterimol/L: 19.074 
 
 Surface and Volume Properties
  Accessible surface: 672.104  Positive charged surface: 377.19  Negative charged surface: 294.914  Volume: 370.125
  Hydrophobic surface: 467.508  Hydrophilic surface: 204.596
 
 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.