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CHEMDIV-ZINC06739221

 MMsINC code: MMs01007601
Type: Neutral
Formula: C20H27N3O3S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1C)C(=O)N1CC(CC(C1)C)C)CS(=O)(=O)C2
InChI:   InChI=1/C20H27N3O3S2/c1-12-6-13(2)9-23(8-12)19(24)15-5-4-14(3)16(7-15)21-20-22-17-10-28(25,26)11-18(17)27-20/h4-5,7,12-13,17-18H,6,8-11H2,1-3H3,(H,21,22)/t12-,13+,17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=112.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -4.49673  SlogP: 2.79342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108124  Sterimol/B1: 2.17746  Sterimol/B2: 4.45898  Sterimol/B3: 4.81534
  Sterimol/B4: 10.2455  Sterimol/L: 15.8014 
 
 Surface and Volume Properties
  Accessible surface: 674.802  Positive charged surface: 423.207  Negative charged surface: 251.594  Volume: 383.125
  Hydrophobic surface: 467.789  Hydrophilic surface: 207.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.