MMsINC Database Search


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MMsINC code: MMs01589033

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

s1cccc1CNC(C(=O)NC(=O)NC)c1ccccc1

InChI:

InChI=1/C15H17N3O2S/c1-16-15(20)18-14(19)13(11-6-3-2-4-7-11)17-10-12-8-5-9-21-12/h2-9,13,17H,10H2,1H3,(H2,16,18,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9491 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.10105	SlogP: 2.3965	Reactive groups: 0

Topological Properties
Globularity: 0.0850158	Sterimol/B1: 2.90235	Sterimol/B2: 3.35047	Sterimol/B3: 4.06666
Sterimol/B4: 8.30332	Sterimol/L: 16.2282

Surface and Volume Properties
Accessible surface: 554.742	Positive charged surface: 335.658	Negative charged surface: 219.085	Volume: 287.875
Hydrophobic surface: 448.282	Hydrophilic surface: 106.46

Pharmacophoric Properties
Hydrogen bond donors: 3	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.