MMsINC Database Search


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MMsINC code: MMs02705401

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₃S

SMILES:

Clc1ccc(nc1)NC(=S)NC(=O)c1cc2OCOc2cc1

InChI:

InChI=1/C14H10ClN3O3S/c15-9-2-4-12(16-6-9)17-14(22)18-13(19)8-1-3-10-11(5-8)21-7-20-10/h1-6H,7H2,(H2,16,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.227 kcal/mol

Physical Properties
Molecular Weight: 335.771 g/mol	logS: -4.56087	SlogP: 2.5905	Reactive groups: 0

Topological Properties
Globularity: 0.00300169	Sterimol/B1: 2.20508	Sterimol/B2: 2.77746	Sterimol/B3: 2.96735
Sterimol/B4: 5.34867	Sterimol/L: 19.2127

Surface and Volume Properties
Accessible surface: 527.63	Positive charged surface: 279.229	Negative charged surface: 248.401	Volume: 273.25
Hydrophobic surface: 355.057	Hydrophilic surface: 172.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.