MMsINC Database Search


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MMsINC code: MMs02064653

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N)c1cc2c3N(CCCc3c1)C(=O)C2C

InChI:

InChI=1/C18H23N3O4S/c1-11-15-10-14(9-13-3-2-6-21(16(13)15)18(11)23)26(24,25)20-7-4-12(5-8-20)17(19)22/h9-12H,2-8H2,1H3,(H2,19,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7556 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.75324	SlogP: 0.96887	Reactive groups: 0

Topological Properties
Globularity: 0.252541	Sterimol/B1: 2.35766	Sterimol/B2: 5.11526	Sterimol/B3: 5.19976
Sterimol/B4: 7.82403	Sterimol/L: 13.2128

Surface and Volume Properties
Accessible surface: 574.195	Positive charged surface: 390.252	Negative charged surface: 183.944	Volume: 337.75
Hydrophobic surface: 358.559	Hydrophilic surface: 215.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.