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NCID-ZINC01709098

 MMsINC code: MMs02336754
Type: Tautomer
Formula: C10H21N3S
SMILES:   S=C(NC1CCC(N(C)C)CC1)NC
InChI:   InChI=1/C10H21N3S/c1-11-10(14)12-8-4-6-9(7-5-8)13(2)3/h8-9H,4-7H2,1-3H3,(H2,11,12,14)/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.365 g/mol  logS: -1.67478  SlogP: 0.9531  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160708  Sterimol/B1: 2.85877  Sterimol/B2: 2.86185  Sterimol/B3: 4.53987
  Sterimol/B4: 5.22784  Sterimol/L: 12.9151 
 
 Surface and Volume Properties
  Accessible surface: 437.775  Positive charged surface: 361.618  Negative charged surface: 76.1575  Volume: 228.875
  Hydrophobic surface: 351.609  Hydrophilic surface: 86.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02336753
NCID-ZINC01709098