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ENAMINE-ZINC03288176

 MMsINC code: MMs01351676
Type: Ionized
Formula: C25H29N4O4S3-
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)N(C1C
CCC1)C2=O
InChI:   InChI=1/C25H30N4O4S3/c26-36(32,33)18-11-9-16(10-12-18)13-14-27-21(30)15-34-25-28-23-22(19-7-3-4-8-20(19)35-23)24(31)29(25)17-5-1-2-6-17/h9-12,17H,1-8,13-15H2,(H3,26,27,30,32,33)/p-1

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Potential Energy
Epot(MMFF94)=42.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.729 g/mol  logS: -7.39598  SlogP: 4.07641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224338  Sterimol/B1: 2.29068  Sterimol/B2: 4.5209  Sterimol/B3: 6.6005
  Sterimol/B4: 6.62632  Sterimol/L: 24.5363 
 
 Surface and Volume Properties
  Accessible surface: 850.749  Positive charged surface: 513.246  Negative charged surface: 337.503  Volume: 484.25
  Hydrophobic surface: 651.526  Hydrophilic surface: 199.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  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:


MMs01351675
ENAMINE-ZINC03288176