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ENAMINE-ZINC03201865

 MMsINC code: MMs01304595
Type: Tautomer
Formula: C9H13N3S
SMILES:   s1ccnc1NC1=NCCCCC1
InChI:   InChI=1/C9H13N3S/c1-2-4-8(10-5-3-1)12-9-11-6-7-13-9/h6-7H,1-5H2,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.29 g/mol  logS: -1.78918  SlogP: 2.5275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858018  Sterimol/B1: 2.85924  Sterimol/B2: 2.95201  Sterimol/B3: 3.20784
  Sterimol/B4: 4.89431  Sterimol/L: 12.3111 
 
 Surface and Volume Properties
  Accessible surface: 396.126  Positive charged surface: 279.15  Negative charged surface: 116.975  Volume: 188.5
  Hydrophobic surface: 355.372  Hydrophilic surface: 40.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01304594
ENAMINE-ZINC03201865