MMsINC Database Search


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MMsINC code: MMs00930831

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₃S

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)Nc1sc2c(CCCC2)c1C(=O)N

InChI:

InChI=1/C19H16ClN3O3S/c20-11-5-3-4-10(8-11)14-9-13(23-26-14)18(25)22-19-16(17(21)24)12-6-1-2-7-15(12)27-19/h3-5,8-9H,1-2,6-7H2,(H2,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9389 kcal/mol

Physical Properties
Molecular Weight: 401.874 g/mol	logS: -6.58955	SlogP: 4.28644	Reactive groups: 0

Topological Properties
Globularity: 0.0125425	Sterimol/B1: 3.03121	Sterimol/B2: 3.10559	Sterimol/B3: 4.506
Sterimol/B4: 6.02691	Sterimol/L: 19.8935

Surface and Volume Properties
Accessible surface: 634.418	Positive charged surface: 332.581	Negative charged surface: 301.837	Volume: 345.5
Hydrophobic surface: 472.393	Hydrophilic surface: 162.025

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.