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COMGENEX-ZINC06727684

 MMsINC code: MMs01195883
Type: Ionized
Formula: C19H30N3O3S+
SMILES:   S1C(CC)C(=O)N(CCN2CC[NH2+]CC2)C1c1cc(OC)ccc1OC
InChI:   InChI=1/C19H29N3O3S/c1-4-17-18(23)22(12-11-21-9-7-20-8-10-21)19(26-17)15-13-14(24-2)5-6-16(15)25-3/h5-6,13,17,19-20H,4,7-12H2,1-3H3/p+1/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.533 g/mol  logS: -2.86549  SlogP: 1.0309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210955  Sterimol/B1: 2.42302  Sterimol/B2: 5.58467  Sterimol/B3: 5.74519
  Sterimol/B4: 9.25265  Sterimol/L: 14.9148 
 
 Surface and Volume Properties
  Accessible surface: 673.333  Positive charged surface: 546.383  Negative charged surface: 126.95  Volume: 379.5
  Hydrophobic surface: 520.972  Hydrophilic surface: 152.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01195881
COMGENEX-ZINC06727684