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NCID-ZINC01573407

 MMsINC code: MMs02232875
Type: Neutral
Formula: C11H17N5S2
SMILES:   S=C1NC(=S)Nc2n(cnc12)CCN(CC)CC
InChI:   InChI=1/C11H17N5S2/c1-3-15(4-2)5-6-16-7-12-8-9(16)13-11(18)14-10(8)17/h7H,3-6H2,1-2H3,(H2,13,14,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.424 g/mol  logS: -3.92254  SlogP: 1.4668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089509  Sterimol/B1: 2.61009  Sterimol/B2: 3.75737  Sterimol/B3: 4.17963
  Sterimol/B4: 6.20734  Sterimol/L: 14.3852 
 
 Surface and Volume Properties
  Accessible surface: 512.877  Positive charged surface: 297.805  Negative charged surface: 215.072  Volume: 263
  Hydrophobic surface: 259.35  Hydrophilic surface: 253.527
 
 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


MMs02232877
NCID-ZINC01573407


MMs02232876
NCID-ZINC01573407