MMsINC Database Search


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MMsINC code: MMs02693940

Type: Neutral
Formula: C₁₄H₁₃N₃OS

SMILES:

S=C(Nc1ncccc1)NC(=O)Cc1ccccc1

InChI:

InChI=1/C14H13N3OS/c18-13(10-11-6-2-1-3-7-11)17-14(19)16-12-8-4-5-9-15-12/h1-9H,10H2,(H2,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.07 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -3.93295	SlogP: 2.13727	Reactive groups: 0

Topological Properties
Globularity: 0.0441418	Sterimol/B1: 3.25127	Sterimol/B2: 3.61147	Sterimol/B3: 3.64525
Sterimol/B4: 4.71787	Sterimol/L: 16.5606

Surface and Volume Properties
Accessible surface: 507.165	Positive charged surface: 302.665	Negative charged surface: 204.5	Volume: 254.5
Hydrophobic surface: 386.13	Hydrophilic surface: 121.035

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.