MMsINC Database Search


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MMsINC code: MMs01567444

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S(CC(=O)NC(=O)NCCC)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C15H18N4O3S/c1-3-8-16-14(22)18-12(20)9-23-15-17-11-7-5-4-6-10(11)13(21)19(15)2/h4-7H,3,8-9H2,1-2H3,(H2,16,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7423 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -4.06338	SlogP: 1.7287	Reactive groups: 0

Topological Properties
Globularity: 0.0072081	Sterimol/B1: 2.37634	Sterimol/B2: 2.5084	Sterimol/B3: 5.19059
Sterimol/B4: 5.65841	Sterimol/L: 19.3757

Surface and Volume Properties
Accessible surface: 598.042	Positive charged surface: 404.847	Negative charged surface: 193.195	Volume: 303.5
Hydrophobic surface: 397.994	Hydrophilic surface: 200.048

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.