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NCID-ZINC01572159

 MMsINC code: MMs02231996
Type: Neutral
Formula: C16H22BrN5O3S2
SMILES:   BrCCCNC(=O)c1nc(sc1)-c1nc(sc1)CCNC(=O)C(N)C(O)C
InChI:   InChI=1/C16H22BrN5O3S2/c1-9(23)13(18)15(25)20-6-3-12-21-11(8-26-12)16-22-10(7-27-16)14(24)19-5-2-4-17/h7-9,13,23H,2-6,18H2,1H3,(H,19,24)(H,20,25)/t9-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=65.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.42 g/mol  logS: -3.2284  SlogP: 1.14817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0236709  Sterimol/B1: 3.60974  Sterimol/B2: 3.78462  Sterimol/B3: 4.5023
  Sterimol/B4: 6.0522  Sterimol/L: 23.2333 
 
 Surface and Volume Properties
  Accessible surface: 756.861  Positive charged surface: 428.051  Negative charged surface: 328.81  Volume: 383.75
  Hydrophobic surface: 434.093  Hydrophilic surface: 322.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.