MMsINC Database Search


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MMsINC code: MMs01374332

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₃S

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2sc([N+](=O)[O-])cc2)ccc1

InChI:

InChI=1/C15H14ClN3O3S/c16-11-2-1-3-12(10-11)17-6-8-18(9-7-17)15(20)13-4-5-14(23-13)19(21)22/h1-5,10H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.757 kcal/mol

Physical Properties
Molecular Weight: 351.814 g/mol	logS: -4.93806	SlogP: 3.2721	Reactive groups: 0

Topological Properties
Globularity: 0.0760635	Sterimol/B1: 2.5541	Sterimol/B2: 3.57104	Sterimol/B3: 4.04703
Sterimol/B4: 6.77009	Sterimol/L: 16.4486

Surface and Volume Properties
Accessible surface: 552.366	Positive charged surface: 248.941	Negative charged surface: 303.425	Volume: 295.375
Hydrophobic surface: 421.116	Hydrophilic surface: 131.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.