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IBS-ZINC02197252

 MMsINC code: MMs01799243
Type: Neutral
Formula: C10H16N4O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCCCN(C)C
InChI:   InChI=1/C10H16N4O2S/c1-14(2)6-3-4-11-8(15)9(16)13-10-12-5-7-17-10/h5,7H,3-4,6H2,1-2H3,(H,11,15)(H,12,13,16)

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Potential Energy
Epot(MMFF94)=40.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.33 g/mol  logS: -1.33057  SlogP: 0.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180176  Sterimol/B1: 2.20783  Sterimol/B2: 2.46334  Sterimol/B3: 3.35861
  Sterimol/B4: 5.22569  Sterimol/L: 17.9534 
 
 Surface and Volume Properties
  Accessible surface: 498.964  Positive charged surface: 372.109  Negative charged surface: 126.855  Volume: 238.125
  Hydrophobic surface: 362.453  Hydrophilic surface: 136.511
 
 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


MMs01799244
IBS-ZINC02197252