MMsINC Database Search


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MMsINC code: MMs00037529

Type: Neutral
Formula: C₁₇H₂₀N₄O₃S

SMILES:

S1CC(NC1)C(=O)N1CC2N(CC1)C(=O)N(Cc1ccccc1)C2=O

InChI:

InChI=1/C17H20N4O3S/c22-15(13-10-25-11-18-13)19-6-7-20-14(9-19)16(23)21(17(20)24)8-12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9562 kcal/mol

Physical Properties
Molecular Weight: 360.438 g/mol	logS: -2.52498	SlogP: 0.5905	Reactive groups: 0

Topological Properties
Globularity: 0.0762181	Sterimol/B1: 2.27019	Sterimol/B2: 3.71014	Sterimol/B3: 4.35684
Sterimol/B4: 5.31473	Sterimol/L: 17.83

Surface and Volume Properties
Accessible surface: 586.163	Positive charged surface: 376.151	Negative charged surface: 210.012	Volume: 325.5
Hydrophobic surface: 399.367	Hydrophilic surface: 186.796

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.