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PUBCHEM-ZINC00119796

 MMsINC code: MMs02633760
Type: Neutral
Formula: C13H21N3OS
SMILES:   s1ccnc1NC(=O)CCN1CCCCC1CC
InChI:   InChI=1/C13H21N3OS/c1-2-11-5-3-4-8-16(11)9-6-12(17)15-13-14-7-10-18-13/h7,10-11H,2-6,8-9H2,1H3,(H,14,15,17)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.397 g/mol  logS: -2.12128  SlogP: 2.7362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630141  Sterimol/B1: 1.969  Sterimol/B2: 2.50029  Sterimol/B3: 4.36388
  Sterimol/B4: 6.91095  Sterimol/L: 15.9649 
 
 Surface and Volume Properties
  Accessible surface: 504.72  Positive charged surface: 360.06  Negative charged surface: 144.66  Volume: 264.375
  Hydrophobic surface: 407.327  Hydrophilic surface: 97.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02633761
PUBCHEM-ZINC00119796