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CHEMDIV-ZINC03142501

 MMsINC code: MMs00910016
Type: Ionized
Formula: C20H29N3O4S+2
SMILES:   s1c2c(ccc(C[NH+]3CC[NH+](CC3)CC)c2O)c(C(OCC)=O)c1NC(=O)C
InChI:   InChI=1/C20H27N3O4S/c1-4-22-8-10-23(11-9-22)12-14-6-7-15-16(20(26)27-5-2)19(21-13(3)24)28-18(15)17(14)25/h6-7,25H,4-5,8-12H2,1-3H3,(H,21,24)/p+2

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Potential Energy
Epot(MMFF94)=94.0219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.535 g/mol  logS: -3.94962  SlogP: 0.3117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653989  Sterimol/B1: 2.15501  Sterimol/B2: 4.77379  Sterimol/B3: 5.77276
  Sterimol/B4: 7.32712  Sterimol/L: 18.2092 
 
 Surface and Volume Properties
  Accessible surface: 698.462  Positive charged surface: 509.56  Negative charged surface: 183.153  Volume: 395.375
  Hydrophobic surface: 508.679  Hydrophilic surface: 189.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs00910015
CHEMDIV-ZINC03142501