MMsINC Database Search


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MMsINC code: MMs01211631

Type: Neutral
Formula: C₁₇H₂₄N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NCC(C)C)c1nc(cc(n1)N(C)C)C

InChI:

InChI=1/C17H24N4O2S/c1-11(2)9-18-16(22)14-7-6-13(23-14)10-24-17-19-12(3)8-15(20-17)21(4)5/h6-8,11H,9-10H2,1-5H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6475 kcal/mol

Physical Properties
Molecular Weight: 348.471 g/mol	logS: -5.01221	SlogP: 3.38852	Reactive groups: 0

Topological Properties
Globularity: 0.0861803	Sterimol/B1: 2.2312	Sterimol/B2: 4.04749	Sterimol/B3: 5.8301
Sterimol/B4: 7.16277	Sterimol/L: 19.3015

Surface and Volume Properties
Accessible surface: 671.8	Positive charged surface: 479.825	Negative charged surface: 191.975	Volume: 343.25
Hydrophobic surface: 515.006	Hydrophilic surface: 156.794

Pharmacophoric Properties
Hydrogen bond donors: 1	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.