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NCID-ZINC04983350

 MMsINC code: MMs02423714
Type: Ionized
Formula: C25H26NO4S2-
SMILES:   s1cccc1C(SCC(NC(OC(C)(C)C)=O)C(=O)[O-])(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27NO4S2/c1-24(2,3)30-23(29)26-20(22(27)28)17-32-25(21-15-10-16-31-21,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-16,20H,17H2,1-3H3,(H,26,29)(H,27,28)/p-1/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=90.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.618 g/mol  logS: -7.1801  SlogP: 4.7279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251532  Sterimol/B1: 2.76238  Sterimol/B2: 6.68546  Sterimol/B3: 7.12182
  Sterimol/B4: 7.4674  Sterimol/L: 15.3792 
 
 Surface and Volume Properties
  Accessible surface: 695.591  Positive charged surface: 364.301  Negative charged surface: 331.29  Volume: 447.25
  Hydrophobic surface: 526.408  Hydrophilic surface: 169.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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: 0
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Parent related molecule:


MMs02423713
NCID-ZINC04983350