MMsINC Database Search


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MMsINC code: MMs00477155

Type: Neutral
Formula: C₁₇H₂₈N₄O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)C(NC(=O)N)C(C)C)ccc1C

InChI:

InChI=1/C17H28N4O4S/c1-6-21(7-2)26(24,25)14-10-13(9-8-12(14)5)19-16(22)15(11(3)4)20-17(18)23/h8-11,15H,6-7H2,1-5H3,(H,19,22)(H3,18,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0704 kcal/mol

Physical Properties
Molecular Weight: 384.501 g/mol	logS: -3.16595	SlogP: 1.65692	Reactive groups: 0

Topological Properties
Globularity: 0.0793377	Sterimol/B1: 2.52784	Sterimol/B2: 3.0777	Sterimol/B3: 5.78753
Sterimol/B4: 7.65771	Sterimol/L: 16.1688

Surface and Volume Properties
Accessible surface: 622.69	Positive charged surface: 403.841	Negative charged surface: 218.849	Volume: 361.5
Hydrophobic surface: 370.296	Hydrophilic surface: 252.394

Pharmacophoric Properties
Hydrogen bond donors: 3	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.