MMsINC Database Search


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MMsINC code: MMs00065508

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S

SMILES:

S=C1NC(CCC(=O)N)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C13H15N3O2S/c14-11(17)7-6-10-12(18)16(13(19)15-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,17)(H,15,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0013 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -3.3996	SlogP: 0.8038	Reactive groups: 0

Topological Properties
Globularity: 0.136184	Sterimol/B1: 2.425	Sterimol/B2: 4.03213	Sterimol/B3: 4.63246
Sterimol/B4: 6.86608	Sterimol/L: 13.5192

Surface and Volume Properties
Accessible surface: 493.725	Positive charged surface: 284.652	Negative charged surface: 209.073	Volume: 255.5
Hydrophobic surface: 264.164	Hydrophilic surface: 229.561

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