MMsINC Database Search


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MMsINC code: MMs03411973

Type: Neutral
Formula: C₁₁H₁₄ClN₄O₂S+

SMILES:

Cl\C(=C/C[n+]1c2c([nH]c1S)N(C)C(=O)N(C)C2=O)\C

InChI:

InChI=1/C11H13ClN4O2S/c1-6(12)4-5-16-7-8(13-10(16)19)14(2)11(18)15(3)9(7)17/h4H,5H2,1-3H3,(H,13,17,19)/p+1/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.58727 kcal/mol

Physical Properties
Molecular Weight: 301.778 g/mol	logS: -3.62767	SlogP: 1.7506	Reactive groups: 0

Topological Properties
Globularity: 0.0624418	Sterimol/B1: 2.53748	Sterimol/B2: 4.43927	Sterimol/B3: 4.73544
Sterimol/B4: 5.07531	Sterimol/L: 13.3767

Surface and Volume Properties
Accessible surface: 486.177	Positive charged surface: 302.95	Negative charged surface: 183.227	Volume: 257.125
Hydrophobic surface: 324.191	Hydrophilic surface: 161.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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: no related molecules available.