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ENAMINE-ZINC02616251

 MMsINC code: MMs01252567
Type: Ionized
Formula: C27H28N4O3S2
SMILES:   S(CC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)c1[nH+]c(c([nH]1)-c1cc
c(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C27H28N4O3S2/c1-18-3-9-21(10-4-18)25-26(22-11-5-19(2)6-12-22)31-27(30-25)35-17-24(32)29-16-15-20-7-13-23(14-8-20)36(28,33)34/h3-14H,15-17H2,1-2H3,(H4,28,29,30,31,32,33,34)

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Potential Energy
Epot(MMFF94)=60.4043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.678 g/mol  logS: -9.57899  SlogP: 4.20221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268506  Sterimol/B1: 1.9814  Sterimol/B2: 2.67312  Sterimol/B3: 4.26574
  Sterimol/B4: 11.4798  Sterimol/L: 22.8959 
 
 Surface and Volume Properties
  Accessible surface: 859.936  Positive charged surface: 493.225  Negative charged surface: 366.712  Volume: 484.75
  Hydrophobic surface: 646.285  Hydrophilic surface: 213.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01252565
ENAMINE-ZINC02616251