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ENAMINE-ZINC06584420

 MMsINC code: MMs01677707
Type: Ionized
Formula: C19H21N4O2S2-
SMILES:   s1c2CCCCc2c2c1ncnc2N(C(C)c1ccc(S(=O)([O-])=[NH])cc1)C
InChI:   InChI=1/C19H21N4O2S2/c1-12(13-7-9-14(10-8-13)27(20,24)25)23(2)18-17-15-5-3-4-6-16(15)26-19(17)22-11-21-18/h7-12H,3-6H2,1-2H3,(H-,20,24,25)/q-1/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.535 g/mol  logS: -6.22626  SlogP: 3.83454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104404  Sterimol/B1: 2.22784  Sterimol/B2: 4.48881  Sterimol/B3: 5.8435
  Sterimol/B4: 7.3797  Sterimol/L: 16.0574 
 
 Surface and Volume Properties
  Accessible surface: 609.588  Positive charged surface: 358.267  Negative charged surface: 250.293  Volume: 361
  Hydrophobic surface: 429.248  Hydrophilic surface: 180.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01677706
ENAMINE-ZINC06584420