MMsINC Database Search


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MMsINC code: MMs03773001

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃S₂

SMILES:

Clc1cc(NC(=O)CN2C(=O)/C(/SC2=O)=C\c2sccc2C)c(cc1)C

InChI:

InChI=1/C18H15ClN2O3S2/c1-10-3-4-12(19)7-13(10)20-16(22)9-21-17(23)15(26-18(21)24)8-14-11(2)5-6-25-14/h3-8H,9H2,1-2H3,(H,20,22)/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2072 kcal/mol

Physical Properties
Molecular Weight: 406.914 g/mol	logS: -5.843	SlogP: 4.69334	Reactive groups: 0

Topological Properties
Globularity: 0.0848647	Sterimol/B1: 2.04844	Sterimol/B2: 3.68268	Sterimol/B3: 5.74808
Sterimol/B4: 7.93418	Sterimol/L: 17.896

Surface and Volume Properties
Accessible surface: 631.899	Positive charged surface: 281.506	Negative charged surface: 350.393	Volume: 344.625
Hydrophobic surface: 495.764	Hydrophilic surface: 136.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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.