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OTAVA-ZINC01930796

 MMsINC code: MMs02568701
Type: Ionized
Formula: C17H30N3O3S+
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CNCC[NH+](CC)CC
InChI:   InChI=1/C17H29N3O3S/c1-6-20(7-2)10-9-18-11-14(21)19-16-15(17(22)23-8-3)12(4)13(5)24-16/h18H,6-11H2,1-5H3,(H,19,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.511 g/mol  logS: -3.02964  SlogP: 0.99444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257355  Sterimol/B1: 2.3653  Sterimol/B2: 4.44325  Sterimol/B3: 4.55815
  Sterimol/B4: 7.90669  Sterimol/L: 18.2371 
 
 Surface and Volume Properties
  Accessible surface: 689.085  Positive charged surface: 495.462  Negative charged surface: 193.623  Volume: 362.875
  Hydrophobic surface: 528.501  Hydrophilic surface: 160.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02568700
OTAVA-ZINC01930796