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CHEMDIV-ZINC06736789

 MMsINC code: MMs01004865
Type: Neutral
Formula: C19H27N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(CC(C)C)C(=O)NC3CCCC3)ccc2nc1C
InChI:   InChI=1/C19H27N3O3S2/c1-12(2)10-17(19(23)21-14-6-4-5-7-14)22-27(24,25)15-8-9-16-18(11-15)26-13(3)20-16/h8-9,11-12,14,17,22H,4-7,10H2,1-3H3,(H,21,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=40.3828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.575 g/mol  logS: -4.58817  SlogP: 3.35652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132577  Sterimol/B1: 2.93073  Sterimol/B2: 4.95331  Sterimol/B3: 5.03703
  Sterimol/B4: 7.60371  Sterimol/L: 16.2406 
 
 Surface and Volume Properties
  Accessible surface: 630.746  Positive charged surface: 397.295  Negative charged surface: 233.452  Volume: 380
  Hydrophobic surface: 487.034  Hydrophilic surface: 143.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.