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OTAVA-ZINC01930784

 MMsINC code: MMs02568686
Type: Neutral
Formula: C18H29N3O3S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CN(C)C1CCN(CC1)C
InChI:   InChI=1/C18H29N3O3S/c1-6-24-18(23)16-12(2)13(3)25-17(16)19-15(22)11-21(5)14-7-9-20(4)10-8-14/h14H,6-11H2,1-5H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.514 g/mol  logS: -3.08294  SlogP: 2.50614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389331  Sterimol/B1: 2.5075  Sterimol/B2: 2.52491  Sterimol/B3: 4.62274
  Sterimol/B4: 10.3702  Sterimol/L: 18.152 
 
 Surface and Volume Properties
  Accessible surface: 668.009  Positive charged surface: 499.9  Negative charged surface: 168.109  Volume: 363.125
  Hydrophobic surface: 579.515  Hydrophilic surface: 88.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02568687
OTAVA-ZINC01930784