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CHEMDIV-ZINC06739142

 MMsINC code: MMs01007526
Type: Neutral
Formula: C18H25N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)NCCC(C)C)CS(=O)(=O)C2
InChI:   InChI=1/C18H25N3O3S2/c1-12(2)7-8-19-17(22)9-13-3-5-14(6-4-13)20-18-21-15-10-26(23,24)11-16(15)25-18/h3-6,12,15-16H,7-11H2,1-2H3,(H,19,22)(H,20,21)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=68.7478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.548 g/mol  logS: -4.90545  SlogP: 2.07167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357674  Sterimol/B1: 2.2214  Sterimol/B2: 2.38851  Sterimol/B3: 4.816
  Sterimol/B4: 6.17695  Sterimol/L: 22.2303 
 
 Surface and Volume Properties
  Accessible surface: 680.491  Positive charged surface: 434.513  Negative charged surface: 245.979  Volume: 361.875
  Hydrophobic surface: 453.277  Hydrophilic surface: 227.214
 
 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.