MMsINC Database Search


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MMsINC code: MMs03505337

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)COc2cc(C)c(cc2)C)cc1C(OC)=O

InChI:

InChI=1/C19H19ClN2O4S/c1-11-4-6-14(8-12(11)2)26-10-17(23)22-19(27)21-13-5-7-16(20)15(9-13)18(24)25-3/h4-9H,10H2,1-3H3,(H2,21,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.163 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -6.95904	SlogP: 3.63544	Reactive groups: 0

Topological Properties
Globularity: 0.0189117	Sterimol/B1: 2.44305	Sterimol/B2: 3.98688	Sterimol/B3: 4.76992
Sterimol/B4: 6.14416	Sterimol/L: 20.7239

Surface and Volume Properties
Accessible surface: 673.91	Positive charged surface: 396.506	Negative charged surface: 277.405	Volume: 362.5
Hydrophobic surface: 519.593	Hydrophilic surface: 154.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.