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CHEMDIV-ZINC06739180

 MMsINC code: MMs01007560
Type: Neutral
Formula: C20H27N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1C)C(=O)NC1CCCCC1C)CS(=O)(=O)C2
InChI:   InChI=1/C20H27N3O3S2/c1-12-5-3-4-6-15(12)21-19(24)14-8-7-13(2)16(9-14)22-20-23-17-10-28(25,26)11-18(17)27-20/h7-9,12,15,17-18H,3-6,10-11H2,1-2H3,(H,21,24)(H,22,23)/t12-,15+,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=84.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -5.11794  SlogP: 2.98382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705588  Sterimol/B1: 2.08071  Sterimol/B2: 3.68492  Sterimol/B3: 5.04185
  Sterimol/B4: 9.92859  Sterimol/L: 17.3075 
 
 Surface and Volume Properties
  Accessible surface: 669.032  Positive charged surface: 415.22  Negative charged surface: 253.812  Volume: 382.75
  Hydrophobic surface: 491.158  Hydrophilic surface: 177.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.