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ENAMINE-ZINC03350797

 MMsINC code: MMs01389458
Type: Tautomer
Formula: C21H26N4O3S2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CN1CCN(S(=O)(=O)c2cc(C)c(cc2)C)CC1
InChI:   InChI=1/C21H26N4O3S2/c1-13-5-6-17(11-14(13)2)30(27,28)25-9-7-24(8-10-25)12-18-22-20(26)19-15(3)16(4)29-21(19)23-18/h5-6,11H,7-10,12H2,1-4H3,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.596 g/mol  logS: -5.33279  SlogP: 2.76168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483679  Sterimol/B1: 3.12478  Sterimol/B2: 3.20868  Sterimol/B3: 5.23882
  Sterimol/B4: 8.05972  Sterimol/L: 18.9174 
 
 Surface and Volume Properties
  Accessible surface: 697.137  Positive charged surface: 425.246  Negative charged surface: 271.891  Volume: 403.875
  Hydrophobic surface: 569.024  Hydrophilic surface: 128.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01389457
ENAMINE-ZINC03350797