MMsINC Database Search


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MMsINC code: MMs00651101

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1sc(C)c(CC)c1C(=O)N

InChI:

InChI=1/C19H18ClN3O3S/c1-4-11-10(3)27-19(15(11)17(21)24)22-18(25)14-9(2)26-23-16(14)12-7-5-6-8-13(12)20/h5-8H,4H2,1-3H3,(H2,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2968 kcal/mol

Physical Properties
Molecular Weight: 403.89 g/mol	logS: -6.65029	SlogP: 4.58691	Reactive groups: 0

Topological Properties
Globularity: 0.198731	Sterimol/B1: 4.20135	Sterimol/B2: 4.57961	Sterimol/B3: 5.61169
Sterimol/B4: 7.95992	Sterimol/L: 14.0222

Surface and Volume Properties
Accessible surface: 641.164	Positive charged surface: 327.601	Negative charged surface: 313.563	Volume: 355.625
Hydrophobic surface: 492.367	Hydrophilic surface: 148.797

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.