MMsINC Database Search


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MMsINC code: MMs00679251

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

SMILES:

Clc1cc(ccc1OCC)C(=O)NC(=S)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H17ClN2O4S/c1-3-25-15-9-6-12(10-14(15)19)16(22)21-18(26)20-13-7-4-11(5-8-13)17(23)24-2/h4-10H,3H2,1-2H3,(H2,20,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.791 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -6.31197	SlogP: 3.6521	Reactive groups: 0

Topological Properties
Globularity: 0.0098901	Sterimol/B1: 2.85233	Sterimol/B2: 3.30135	Sterimol/B3: 3.66997
Sterimol/B4: 4.96124	Sterimol/L: 22.5188

Surface and Volume Properties
Accessible surface: 661.078	Positive charged surface: 379.693	Negative charged surface: 281.385	Volume: 345.625
Hydrophobic surface: 484.335	Hydrophilic surface: 176.743

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.