MMsINC Database Search


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MMsINC code: MMs01053257

Type: Neutral
Formula: C₁₇H₁₇ClN₄OS

SMILES:

Clc1cc(NC(=O)C(Sc2[nH]c3cccnc3n2)CC)c(cc1)C

InChI:

InChI=1/C17H17ClN4OS/c1-3-14(16(23)20-13-9-11(18)7-6-10(13)2)24-17-21-12-5-4-8-19-15(12)22-17/h4-9,14H,3H2,1-2H3,(H,20,23)(H,19,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3441 kcal/mol

Physical Properties
Molecular Weight: 360.869 g/mol	logS: -6.82681	SlogP: 4.42912	Reactive groups: 0

Topological Properties
Globularity: 0.191043	Sterimol/B1: 2.39411	Sterimol/B2: 3.57078	Sterimol/B3: 6.38175
Sterimol/B4: 10.0508	Sterimol/L: 13.5412

Surface and Volume Properties
Accessible surface: 605.126	Positive charged surface: 335.857	Negative charged surface: 269.269	Volume: 325.125
Hydrophobic surface: 477.615	Hydrophilic surface: 127.511

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.