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IBS-ZINC05297958

 MMsINC code: MMs01937080
Type: Ionized
Formula: C17H22N3O5S+
SMILES:   s1c2cc(ccc2nc1NC(=O)C(OC)=O)C(OCC[NH+](CC)CC)=O
InChI:   InChI=1/C17H21N3O5S/c1-4-20(5-2)8-9-25-15(22)11-6-7-12-13(10-11)26-17(18-12)19-14(21)16(23)24-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,19,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.445 g/mol  logS: -4.19164  SlogP: 0.4893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466402  Sterimol/B1: 2.57607  Sterimol/B2: 4.60054  Sterimol/B3: 5.6004
  Sterimol/B4: 5.92291  Sterimol/L: 20.0405 
 
 Surface and Volume Properties
  Accessible surface: 657.113  Positive charged surface: 434.614  Negative charged surface: 222.499  Volume: 350.25
  Hydrophobic surface: 434.012  Hydrophilic surface: 223.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01937079
IBS-ZINC05297958