MMsINC Database Search


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MMsINC code: MMs01496900

Type: Neutral
Formula: C₁₈H₁₅N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C18H15N5O2S/c24-16(19-9-14-7-4-8-25-14)11-26-18-15-10-22-23(17(15)20-12-21-18)13-5-2-1-3-6-13/h1-8,10,12H,9,11H2,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3554 kcal/mol

Physical Properties
Molecular Weight: 365.417 g/mol	logS: -6.07753	SlogP: 3.0834	Reactive groups: 0

Topological Properties
Globularity: 0.0150607	Sterimol/B1: 3.22378	Sterimol/B2: 3.3407	Sterimol/B3: 3.4962
Sterimol/B4: 5.45634	Sterimol/L: 21.2753

Surface and Volume Properties
Accessible surface: 636.562	Positive charged surface: 372.248	Negative charged surface: 258.291	Volume: 330.5
Hydrophobic surface: 474.591	Hydrophilic surface: 161.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.