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PUBCHEM-ZINC02010540

MMsINC code: MMs02848775

Type: Ionized
Formula: C16H21ClN3O3S+
SMILES:   Clc1cc2N(CC(=O)N3CC[NH+](CC3)CC(O)C)C(Sc2cc1)=O
InChI:   InChI=1/C16H20ClN3O3S/c1-11(21)9-18-4-6-19(7-5-18)15(22)10-20-13-8-12(17)2-3-14(13)24-16(20)23/h2-3,8,11,21H,4-7,9-10H2,1H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.881 g/mol  logS: -3.05935  SlogP: 0.48  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561069  Sterimol/B1: 3.04002  Sterimol/B2: 4.0247  Sterimol/B3: 5.30875
  Sterimol/B4: 5.59943  Sterimol/L: 18.0391 
 
 Surface and Volume Properties
  Accessible surface: 608.112  Positive charged surface: 361.556  Negative charged surface: 246.556  Volume: 332.875
  Hydrophobic surface: 412.706  Hydrophilic surface: 195.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs02848774
PUBCHEM-ZINC02010540