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OTAVA-ZINC01930796

 MMsINC code: MMs02568700
Type: Neutral
Formula: C17H29N3O3S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CNCCN(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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.503 g/mol  logS: -3.05403  SlogP: 2.41154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451884  Sterimol/B1: 1.9713  Sterimol/B2: 5.14822  Sterimol/B3: 5.7371
  Sterimol/B4: 7.46252  Sterimol/L: 18.0507 
 
 Surface and Volume Properties
  Accessible surface: 698.863  Positive charged surface: 484.788  Negative charged surface: 214.075  Volume: 356
  Hydrophobic surface: 542.577  Hydrophilic surface: 156.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02568701
OTAVA-ZINC01930796