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ENAMINE-ZINC05959365

 MMsINC code: MMs01648779
Type: Ionized
Formula: C18H19N4O2S2-
SMILES:   s1c2CCCCc2c2c1ncnc2NC(C)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C18H19N4O2S2/c1-11(12-6-8-13(9-7-12)26(19,23)24)22-17-16-14-4-2-3-5-15(14)25-18(16)21-10-20-17/h6-11H,2-5H2,1H3,(H2-,19,20,21,22,23,24)/q-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=35.9163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.508 g/mol  logS: -6.09531  SlogP: 3.81024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10096  Sterimol/B1: 2.39059  Sterimol/B2: 3.32598  Sterimol/B3: 5.40589
  Sterimol/B4: 8.42104  Sterimol/L: 15.5167 
 
 Surface and Volume Properties
  Accessible surface: 614.742  Positive charged surface: 352.43  Negative charged surface: 256.656  Volume: 344.5
  Hydrophobic surface: 425.615  Hydrophilic surface: 189.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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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Parent related molecule:


MMs01648778
ENAMINE-ZINC05959365