MMsINC Database Search


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MMsINC code: MMs00553919

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S1(=O)(=O)N=C(NCCNC(=O)c2ccccc2)c2c1cccc2

InChI:

InChI=1/C16H15N3O3S/c20-16(12-6-2-1-3-7-12)18-11-10-17-15-13-8-4-5-9-14(13)23(21,22)19-15/h1-9H,10-11H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1752 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -3.9677	SlogP: 1.1551	Reactive groups: 0

Topological Properties
Globularity: 0.00725022	Sterimol/B1: 3.06182	Sterimol/B2: 3.07031	Sterimol/B3: 4.12839
Sterimol/B4: 4.99306	Sterimol/L: 18.8804

Surface and Volume Properties
Accessible surface: 569.855	Positive charged surface: 290.098	Negative charged surface: 279.757	Volume: 291
Hydrophobic surface: 412.221	Hydrophilic surface: 157.634

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.